USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 461 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 54 CYS SG : rot 166:sc= -3.25! USER MOD Set 1.2: A 57 CYS SG : rot -39:sc= -0.875 USER MOD Set 1.3: A 65 HIS : +bothHN:sc= -2.63 K(o=-7.5,f=-9.8!) USER MOD Set 1.4: A 70 CYS SG : rot -82:sc= -0.777 USER MOD Set 2.1: A 28 CYS SG : rot 114:sc= -0.705 USER MOD Set 2.2: A 31 CYS SG : rot -146:sc= -1.83 USER MOD Set 2.3: A 46 CYS SG : rot -155:sc= -0.0577 USER MOD Set 2.4: A 49 CYS SG : rot 180:sc= 0.215 USER MOD Single : A 24 LYS NZ :NH3+ -120:sc= 0.48 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 88:sc= 1.16 USER MOD Single : A 41 GLN : amide:sc= -2.32! C(o=-2.3!,f=-4.3!) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.135 K(o=-0.13,f=-0.86) USER MOD Single : A 50 HIS : no HD1:sc= -0.0509 X(o=-0.051,f=-0.023) USER MOD Single : A 51 GLN :FLIP amide:sc= -1.08 F(o=-2!,f=-1.1) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ -127:sc= -0.083 (180deg=-1.28) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 GLN : amide:sc= -0.0271 X(o=-0.027,f=-0.26) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 74 GLN : amide:sc=-0.00384 K(o=-0.0038,f=-0.81) USER MOD Single : A 75 ASN :FLIP amide:sc= 0 F(o=-0.6,f=0) USER MOD Single : A 77 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0814) USER MOD Single : A 79 MET CE :methyl -170:sc= -0.0746 (180deg=-0.331) USER MOD Single : A 80 ASN : amide:sc= -4.78! C(o=-4.8!,f=-5.2!) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 319 N PRO A 23 -11.708 2.415 -0.797 1.00 0.00 N ATOM 320 CA PRO A 23 -10.711 1.768 -1.656 1.00 0.00 C ATOM 321 C PRO A 23 -9.283 2.135 -1.265 1.00 0.00 C ATOM 322 O PRO A 23 -8.626 1.407 -0.522 1.00 0.00 O ATOM 323 CB PRO A 23 -11.040 2.309 -3.050 1.00 0.00 C ATOM 324 CG PRO A 23 -11.711 3.616 -2.800 1.00 0.00 C ATOM 325 CD PRO A 23 -12.469 3.452 -1.512 1.00 0.00 C ATOM 0 HA PRO A 23 -10.754 0.681 -1.584 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -10.138 2.435 -3.649 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.692 1.627 -3.596 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -10.981 4.421 -2.723 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -12.383 3.872 -3.619 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -12.507 4.383 -0.947 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -13.499 3.144 -1.689 1.00 0.00 H new ATOM 333 N LYS A 24 -8.809 3.269 -1.771 1.00 0.00 N ATOM 334 CA LYS A 24 -7.460 3.734 -1.474 1.00 0.00 C ATOM 335 C LYS A 24 -7.465 5.212 -1.096 1.00 0.00 C ATOM 336 O LYS A 24 -7.486 6.084 -1.964 1.00 0.00 O ATOM 337 CB LYS A 24 -6.543 3.507 -2.678 1.00 0.00 C ATOM 338 CG LYS A 24 -5.116 3.153 -2.298 1.00 0.00 C ATOM 339 CD LYS A 24 -4.332 4.382 -1.870 1.00 0.00 C ATOM 340 CE LYS A 24 -4.365 4.567 -0.361 1.00 0.00 C ATOM 341 NZ LYS A 24 -3.212 5.375 0.125 1.00 0.00 N ATOM 0 H LYS A 24 -9.340 3.883 -2.389 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.084 3.162 -0.626 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.956 2.707 -3.292 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.534 4.408 -3.292 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.124 2.425 -1.487 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.619 2.680 -3.145 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.298 4.290 -2.204 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.746 5.266 -2.355 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.297 5.056 -0.075 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.355 3.591 0.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.651 4.811 0.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.615 5.649 -0.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.564 6.230 0.601 1.00 0.00 H new ATOM 355 N PHE A 25 -7.443 5.486 0.204 1.00 0.00 N ATOM 356 CA PHE A 25 -7.444 6.858 0.697 1.00 0.00 C ATOM 357 C PHE A 25 -6.114 7.544 0.400 1.00 0.00 C ATOM 358 O PHE A 25 -5.140 7.380 1.136 1.00 0.00 O ATOM 359 CB PHE A 25 -7.719 6.883 2.202 1.00 0.00 C ATOM 360 CG PHE A 25 -8.369 8.152 2.672 1.00 0.00 C ATOM 361 CD1 PHE A 25 -9.476 8.665 2.014 1.00 0.00 C ATOM 362 CD2 PHE A 25 -7.873 8.834 3.771 1.00 0.00 C ATOM 363 CE1 PHE A 25 -10.076 9.833 2.445 1.00 0.00 C ATOM 364 CE2 PHE A 25 -8.469 10.002 4.207 1.00 0.00 C ATOM 365 CZ PHE A 25 -9.572 10.503 3.542 1.00 0.00 C ATOM 0 H PHE A 25 -7.424 4.775 0.936 1.00 0.00 H new ATOM 0 HA PHE A 25 -8.236 7.401 0.182 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.359 6.039 2.460 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.779 6.746 2.737 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -9.874 8.146 1.155 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -7.010 8.448 4.293 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -10.939 10.221 1.924 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -8.073 10.523 5.066 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.039 11.417 3.880 1.00 0.00 H new ATOM 375 N LEU A 26 -6.080 8.311 -0.684 1.00 0.00 N ATOM 376 CA LEU A 26 -4.869 9.022 -1.080 1.00 0.00 C ATOM 377 C LEU A 26 -5.062 10.531 -0.966 1.00 0.00 C ATOM 378 O LEU A 26 -5.924 11.108 -1.629 1.00 0.00 O ATOM 379 CB LEU A 26 -4.482 8.652 -2.513 1.00 0.00 C ATOM 380 CG LEU A 26 -3.342 9.463 -3.131 1.00 0.00 C ATOM 381 CD1 LEU A 26 -3.859 10.791 -3.663 1.00 0.00 C ATOM 382 CD2 LEU A 26 -2.235 9.689 -2.112 1.00 0.00 C ATOM 0 H LEU A 26 -6.877 8.457 -1.304 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.066 8.725 -0.406 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.204 7.598 -2.532 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.363 8.761 -3.146 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.930 8.896 -3.966 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.034 11.354 -4.099 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.616 10.608 -4.425 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.298 11.364 -2.846 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.432 10.268 -2.569 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.634 10.234 -1.257 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.845 8.727 -1.779 1.00 0.00 H new ATOM 394 N TRP A 27 -4.252 11.164 -0.125 1.00 0.00 N ATOM 395 CA TRP A 27 -4.333 12.607 0.073 1.00 0.00 C ATOM 396 C TRP A 27 -2.957 13.193 0.368 1.00 0.00 C ATOM 397 O TRP A 27 -2.010 12.463 0.662 1.00 0.00 O ATOM 398 CB TRP A 27 -5.295 12.933 1.217 1.00 0.00 C ATOM 399 CG TRP A 27 -4.822 12.437 2.550 1.00 0.00 C ATOM 400 CD1 TRP A 27 -3.751 11.625 2.790 1.00 0.00 C ATOM 401 CD2 TRP A 27 -5.407 12.721 3.826 1.00 0.00 C ATOM 402 NE1 TRP A 27 -3.634 11.387 4.138 1.00 0.00 N ATOM 403 CE2 TRP A 27 -4.637 12.049 4.795 1.00 0.00 C ATOM 404 CE3 TRP A 27 -6.503 13.480 4.244 1.00 0.00 C ATOM 405 CZ2 TRP A 27 -4.932 12.112 6.154 1.00 0.00 C ATOM 406 CZ3 TRP A 27 -6.795 13.542 5.593 1.00 0.00 C ATOM 407 CH2 TRP A 27 -6.011 12.862 6.536 1.00 0.00 C ATOM 0 H TRP A 27 -3.532 10.701 0.430 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.709 13.054 -0.847 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -5.435 14.013 1.268 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -6.269 12.495 0.999 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -3.092 11.228 2.032 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -2.917 10.811 4.578 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -7.111 14.009 3.525 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -4.330 11.587 6.881 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -7.641 14.124 5.927 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -6.264 12.932 7.584 1.00 0.00 H new ATOM 418 N CYS A 28 -2.852 14.516 0.287 1.00 0.00 N ATOM 419 CA CYS A 28 -1.591 15.201 0.544 1.00 0.00 C ATOM 420 C CYS A 28 -1.223 15.124 2.023 1.00 0.00 C ATOM 421 O CYS A 28 -2.095 15.137 2.892 1.00 0.00 O ATOM 422 CB CYS A 28 -1.682 16.663 0.105 1.00 0.00 C ATOM 423 SG CYS A 28 -1.994 16.887 -1.676 1.00 0.00 S ATOM 0 H CYS A 28 -3.626 15.135 0.045 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.811 14.704 -0.033 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.479 17.151 0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.752 17.168 0.366 1.00 0.00 H new ATOM 0 HG CYS A 28 -3.162 17.431 -1.847 1.00 0.00 H new ATOM 428 N ALA A 29 0.074 15.045 2.301 1.00 0.00 N ATOM 429 CA ALA A 29 0.558 14.969 3.674 1.00 0.00 C ATOM 430 C ALA A 29 0.588 16.349 4.323 1.00 0.00 C ATOM 431 O ALA A 29 1.065 16.506 5.446 1.00 0.00 O ATOM 432 CB ALA A 29 1.941 14.336 3.712 1.00 0.00 C ATOM 0 H ALA A 29 0.809 15.032 1.594 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.131 14.344 4.242 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.290 14.286 4.743 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.892 13.330 3.296 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.633 14.939 3.124 1.00 0.00 H new ATOM 438 N GLN A 30 0.076 17.346 3.607 1.00 0.00 N ATOM 439 CA GLN A 30 0.046 18.712 4.114 1.00 0.00 C ATOM 440 C GLN A 30 -1.379 19.254 4.135 1.00 0.00 C ATOM 441 O GLN A 30 -1.938 19.520 5.200 1.00 0.00 O ATOM 442 CB GLN A 30 0.935 19.616 3.258 1.00 0.00 C ATOM 443 CG GLN A 30 2.415 19.278 3.350 1.00 0.00 C ATOM 444 CD GLN A 30 3.217 19.853 2.199 1.00 0.00 C ATOM 445 OE1 GLN A 30 3.828 19.116 1.424 1.00 0.00 O ATOM 446 NE2 GLN A 30 3.220 21.175 2.081 1.00 0.00 N ATOM 0 H GLN A 30 -0.323 17.233 2.675 1.00 0.00 H new ATOM 0 HA GLN A 30 0.426 18.702 5.135 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.618 19.543 2.218 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.788 20.652 3.564 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.813 19.658 4.291 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.536 18.195 3.367 1.00 0.00 H new ATOM 0 HE21 GLN A 30 2.700 21.748 2.746 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.743 21.618 1.326 1.00 0.00 H new ATOM 455 N CYS A 31 -1.963 19.416 2.953 1.00 0.00 N ATOM 456 CA CYS A 31 -3.323 19.927 2.835 1.00 0.00 C ATOM 457 C CYS A 31 -4.337 18.888 3.304 1.00 0.00 C ATOM 458 O CYS A 31 -5.387 19.231 3.847 1.00 0.00 O ATOM 459 CB CYS A 31 -3.617 20.324 1.387 1.00 0.00 C ATOM 460 SG CYS A 31 -4.314 18.980 0.373 1.00 0.00 S ATOM 0 H CYS A 31 -1.515 19.201 2.062 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.410 20.808 3.471 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.312 21.163 1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.695 20.674 0.923 1.00 0.00 H new ATOM 0 HG CYS A 31 -3.886 19.092 -0.849 1.00 0.00 H new ATOM 465 N SER A 32 -4.014 17.616 3.091 1.00 0.00 N ATOM 466 CA SER A 32 -4.898 16.526 3.489 1.00 0.00 C ATOM 467 C SER A 32 -6.273 16.679 2.845 1.00 0.00 C ATOM 468 O SER A 32 -7.297 16.663 3.528 1.00 0.00 O ATOM 469 CB SER A 32 -5.038 16.485 5.012 1.00 0.00 C ATOM 470 OG SER A 32 -3.845 16.022 5.621 1.00 0.00 O ATOM 0 H SER A 32 -3.147 17.315 2.645 1.00 0.00 H new ATOM 0 HA SER A 32 -4.457 15.590 3.146 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.278 17.481 5.385 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.867 15.833 5.287 1.00 0.00 H new ATOM 0 HG SER A 32 -3.959 16.006 6.594 1.00 0.00 H new ATOM 476 N PHE A 33 -6.287 16.826 1.524 1.00 0.00 N ATOM 477 CA PHE A 33 -7.535 16.983 0.786 1.00 0.00 C ATOM 478 C PHE A 33 -8.545 15.914 1.192 1.00 0.00 C ATOM 479 O PHE A 33 -9.648 16.224 1.638 1.00 0.00 O ATOM 480 CB PHE A 33 -7.274 16.909 -0.720 1.00 0.00 C ATOM 481 CG PHE A 33 -8.360 17.533 -1.548 1.00 0.00 C ATOM 482 CD1 PHE A 33 -9.667 17.080 -1.456 1.00 0.00 C ATOM 483 CD2 PHE A 33 -8.075 18.572 -2.419 1.00 0.00 C ATOM 484 CE1 PHE A 33 -10.669 17.653 -2.216 1.00 0.00 C ATOM 485 CE2 PHE A 33 -9.073 19.148 -3.182 1.00 0.00 C ATOM 486 CZ PHE A 33 -10.371 18.688 -3.081 1.00 0.00 C ATOM 0 H PHE A 33 -5.449 16.840 0.943 1.00 0.00 H new ATOM 0 HA PHE A 33 -7.951 17.961 1.028 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -6.329 17.405 -0.942 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -7.162 15.864 -1.010 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -9.905 16.270 -0.783 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.062 18.936 -2.503 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -11.684 17.292 -2.134 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -8.838 19.958 -3.857 1.00 0.00 H new ATOM 0 HZ PHE A 33 -11.152 19.137 -3.677 1.00 0.00 H new ATOM 496 N GLY A 34 -8.158 14.651 1.033 1.00 0.00 N ATOM 497 CA GLY A 34 -9.040 13.555 1.386 1.00 0.00 C ATOM 498 C GLY A 34 -9.862 13.069 0.209 1.00 0.00 C ATOM 499 O GLY A 34 -11.042 13.399 0.088 1.00 0.00 O ATOM 0 H GLY A 34 -7.249 14.368 0.666 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.448 12.728 1.778 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -9.709 13.874 2.185 1.00 0.00 H new ATOM 503 N PHE A 35 -9.238 12.285 -0.663 1.00 0.00 N ATOM 504 CA PHE A 35 -9.918 11.755 -1.839 1.00 0.00 C ATOM 505 C PHE A 35 -9.356 10.390 -2.224 1.00 0.00 C ATOM 506 O PHE A 35 -8.480 9.853 -1.544 1.00 0.00 O ATOM 507 CB PHE A 35 -9.781 12.725 -3.014 1.00 0.00 C ATOM 508 CG PHE A 35 -8.367 12.890 -3.494 1.00 0.00 C ATOM 509 CD1 PHE A 35 -7.795 11.952 -4.338 1.00 0.00 C ATOM 510 CD2 PHE A 35 -7.612 13.983 -3.101 1.00 0.00 C ATOM 511 CE1 PHE A 35 -6.494 12.101 -4.780 1.00 0.00 C ATOM 512 CE2 PHE A 35 -6.310 14.137 -3.540 1.00 0.00 C ATOM 513 CZ PHE A 35 -5.751 13.196 -4.382 1.00 0.00 C ATOM 0 H PHE A 35 -8.262 12.002 -0.578 1.00 0.00 H new ATOM 0 HA PHE A 35 -10.974 11.638 -1.595 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -10.398 12.372 -3.840 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -10.172 13.699 -2.718 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -8.372 11.095 -4.654 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.045 14.723 -2.444 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.058 11.362 -5.436 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.731 14.992 -3.225 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.735 13.316 -4.729 1.00 0.00 H new ATOM 523 N ILE A 36 -9.866 9.833 -3.318 1.00 0.00 N ATOM 524 CA ILE A 36 -9.415 8.532 -3.793 1.00 0.00 C ATOM 525 C ILE A 36 -8.827 8.633 -5.197 1.00 0.00 C ATOM 526 O ILE A 36 -9.508 9.042 -6.138 1.00 0.00 O ATOM 527 CB ILE A 36 -10.564 7.506 -3.803 1.00 0.00 C ATOM 528 CG1 ILE A 36 -11.294 7.514 -2.458 1.00 0.00 C ATOM 529 CG2 ILE A 36 -10.031 6.116 -4.114 1.00 0.00 C ATOM 530 CD1 ILE A 36 -10.425 7.088 -1.296 1.00 0.00 C ATOM 0 H ILE A 36 -10.592 10.263 -3.891 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.643 8.194 -3.101 1.00 0.00 H new ATOM 0 HB ILE A 36 -11.273 7.784 -4.583 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -11.676 8.517 -2.267 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -12.157 6.851 -2.518 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -10.855 5.403 -4.117 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -9.551 6.121 -5.093 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -9.304 5.827 -3.355 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -11.008 7.118 -0.376 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -10.064 6.073 -1.464 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -9.576 7.766 -1.209 1.00 0.00 H new ATOM 542 N TYR A 37 -7.561 8.255 -5.330 1.00 0.00 N ATOM 543 CA TYR A 37 -6.881 8.303 -6.619 1.00 0.00 C ATOM 544 C TYR A 37 -7.111 7.016 -7.405 1.00 0.00 C ATOM 545 O TYR A 37 -6.937 6.981 -8.623 1.00 0.00 O ATOM 546 CB TYR A 37 -5.381 8.531 -6.420 1.00 0.00 C ATOM 547 CG TYR A 37 -4.613 7.266 -6.110 1.00 0.00 C ATOM 548 CD1 TYR A 37 -5.118 6.322 -5.224 1.00 0.00 C ATOM 549 CD2 TYR A 37 -3.381 7.015 -6.702 1.00 0.00 C ATOM 550 CE1 TYR A 37 -4.419 5.166 -4.937 1.00 0.00 C ATOM 551 CE2 TYR A 37 -2.676 5.860 -6.423 1.00 0.00 C ATOM 552 CZ TYR A 37 -3.199 4.939 -5.540 1.00 0.00 C ATOM 553 OH TYR A 37 -2.500 3.788 -5.257 1.00 0.00 O ATOM 0 H TYR A 37 -6.985 7.912 -4.561 1.00 0.00 H new ATOM 0 HA TYR A 37 -7.296 9.134 -7.189 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -4.968 8.985 -7.321 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.235 9.243 -5.608 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -6.074 6.495 -4.752 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.967 7.735 -7.392 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.825 4.444 -4.244 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.721 5.680 -6.894 1.00 0.00 H new ATOM 0 HH TYR A 37 -2.785 3.074 -5.865 1.00 0.00 H new ATOM 563 N GLU A 38 -7.505 5.961 -6.699 1.00 0.00 N ATOM 564 CA GLU A 38 -7.759 4.672 -7.330 1.00 0.00 C ATOM 565 C GLU A 38 -6.749 4.402 -8.442 1.00 0.00 C ATOM 566 O GLU A 38 -7.108 3.924 -9.518 1.00 0.00 O ATOM 567 CB GLU A 38 -9.180 4.627 -7.895 1.00 0.00 C ATOM 568 CG GLU A 38 -10.261 4.760 -6.835 1.00 0.00 C ATOM 569 CD GLU A 38 -10.820 6.167 -6.746 1.00 0.00 C ATOM 570 OE1 GLU A 38 -10.201 7.088 -7.319 1.00 0.00 O ATOM 571 OE2 GLU A 38 -11.875 6.347 -6.103 1.00 0.00 O ATOM 0 H GLU A 38 -7.655 5.974 -5.690 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.653 3.897 -6.570 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -9.298 5.428 -8.624 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -9.320 3.687 -8.429 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -11.070 4.065 -7.058 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -9.852 4.473 -5.866 1.00 0.00 H new ATOM 578 N ARG A 39 -5.485 4.712 -8.174 1.00 0.00 N ATOM 579 CA ARG A 39 -4.424 4.505 -9.151 1.00 0.00 C ATOM 580 C ARG A 39 -3.434 3.451 -8.663 1.00 0.00 C ATOM 581 O ARG A 39 -3.385 3.135 -7.475 1.00 0.00 O ATOM 582 CB ARG A 39 -3.691 5.819 -9.426 1.00 0.00 C ATOM 583 CG ARG A 39 -3.162 5.936 -10.846 1.00 0.00 C ATOM 584 CD ARG A 39 -3.097 7.387 -11.299 1.00 0.00 C ATOM 585 NE ARG A 39 -4.337 7.817 -11.937 1.00 0.00 N ATOM 586 CZ ARG A 39 -5.306 8.465 -11.298 1.00 0.00 C ATOM 587 NH1 ARG A 39 -5.177 8.754 -10.011 1.00 0.00 N ATOM 588 NH2 ARG A 39 -6.406 8.824 -11.948 1.00 0.00 N ATOM 0 H ARG A 39 -5.171 5.108 -7.288 1.00 0.00 H new ATOM 0 HA ARG A 39 -4.880 4.151 -10.076 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.368 6.651 -9.230 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.859 5.914 -8.728 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.169 5.491 -10.903 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -3.804 5.371 -11.522 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.891 8.026 -10.440 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.268 7.512 -11.996 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.467 7.609 -12.927 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.333 8.479 -9.509 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -5.922 9.251 -9.523 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -6.508 8.603 -12.938 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -7.149 9.321 -11.457 1.00 0.00 H new ATOM 602 N GLU A 40 -2.648 2.911 -9.590 1.00 0.00 N ATOM 603 CA GLU A 40 -1.661 1.892 -9.254 1.00 0.00 C ATOM 604 C GLU A 40 -0.251 2.364 -9.599 1.00 0.00 C ATOM 605 O GLU A 40 0.601 1.570 -9.995 1.00 0.00 O ATOM 606 CB GLU A 40 -1.969 0.588 -9.993 1.00 0.00 C ATOM 607 CG GLU A 40 -1.908 0.718 -11.506 1.00 0.00 C ATOM 608 CD GLU A 40 -1.494 -0.573 -12.186 1.00 0.00 C ATOM 609 OE1 GLU A 40 -0.678 -1.317 -11.602 1.00 0.00 O ATOM 610 OE2 GLU A 40 -1.987 -0.840 -13.302 1.00 0.00 O ATOM 0 H GLU A 40 -2.676 3.162 -10.578 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.713 1.714 -8.180 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -1.261 -0.177 -9.673 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.962 0.243 -9.706 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.885 1.024 -11.880 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.203 1.506 -11.771 1.00 0.00 H new ATOM 617 N GLN A 41 -0.015 3.663 -9.446 1.00 0.00 N ATOM 618 CA GLN A 41 1.290 4.242 -9.743 1.00 0.00 C ATOM 619 C GLN A 41 1.768 5.124 -8.594 1.00 0.00 C ATOM 620 O GLN A 41 0.962 5.680 -7.847 1.00 0.00 O ATOM 621 CB GLN A 41 1.228 5.058 -11.035 1.00 0.00 C ATOM 622 CG GLN A 41 0.494 6.381 -10.885 1.00 0.00 C ATOM 623 CD GLN A 41 0.036 6.948 -12.214 1.00 0.00 C ATOM 624 OE1 GLN A 41 -0.106 6.221 -13.197 1.00 0.00 O ATOM 625 NE2 GLN A 41 -0.198 8.255 -12.251 1.00 0.00 N ATOM 0 H GLN A 41 -0.710 4.334 -9.118 1.00 0.00 H new ATOM 0 HA GLN A 41 2.001 3.426 -9.871 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.243 5.253 -11.381 1.00 0.00 H new ATOM 0 HB3 GLN A 41 0.737 4.465 -11.806 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -0.371 6.241 -10.237 1.00 0.00 H new ATOM 0 HG3 GLN A 41 1.148 7.101 -10.393 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.067 8.820 -11.412 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -0.508 8.693 -13.118 1.00 0.00 H new ATOM 634 N LEU A 42 3.084 5.247 -8.458 1.00 0.00 N ATOM 635 CA LEU A 42 3.671 6.061 -7.399 1.00 0.00 C ATOM 636 C LEU A 42 3.673 7.537 -7.784 1.00 0.00 C ATOM 637 O LEU A 42 4.587 8.279 -7.428 1.00 0.00 O ATOM 638 CB LEU A 42 5.098 5.597 -7.104 1.00 0.00 C ATOM 639 CG LEU A 42 5.238 4.452 -6.100 1.00 0.00 C ATOM 640 CD1 LEU A 42 6.566 3.735 -6.290 1.00 0.00 C ATOM 641 CD2 LEU A 42 5.110 4.972 -4.676 1.00 0.00 C ATOM 0 H LEU A 42 3.765 4.794 -9.068 1.00 0.00 H new ATOM 0 HA LEU A 42 3.063 5.940 -6.502 1.00 0.00 H new ATOM 0 HB2 LEU A 42 5.560 5.289 -8.042 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.667 6.450 -6.734 1.00 0.00 H new ATOM 0 HG LEU A 42 4.434 3.738 -6.278 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.648 2.923 -5.567 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.619 3.328 -7.300 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.384 4.439 -6.140 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.212 4.143 -3.975 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.892 5.707 -4.485 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.134 5.439 -4.546 1.00 0.00 H new ATOM 653 N GLU A 43 2.642 7.954 -8.513 1.00 0.00 N ATOM 654 CA GLU A 43 2.526 9.342 -8.945 1.00 0.00 C ATOM 655 C GLU A 43 1.076 9.813 -8.875 1.00 0.00 C ATOM 656 O GLU A 43 0.217 9.325 -9.610 1.00 0.00 O ATOM 657 CB GLU A 43 3.057 9.502 -10.371 1.00 0.00 C ATOM 658 CG GLU A 43 4.511 9.088 -10.529 1.00 0.00 C ATOM 659 CD GLU A 43 4.912 8.909 -11.980 1.00 0.00 C ATOM 660 OE1 GLU A 43 4.015 8.687 -12.820 1.00 0.00 O ATOM 661 OE2 GLU A 43 6.123 8.989 -12.276 1.00 0.00 O ATOM 0 H GLU A 43 1.877 7.352 -8.816 1.00 0.00 H new ATOM 0 HA GLU A 43 3.123 9.957 -8.272 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.443 8.907 -11.047 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.949 10.543 -10.675 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.151 9.841 -10.069 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.680 8.155 -9.992 1.00 0.00 H new ATOM 668 N ALA A 44 0.812 10.765 -7.986 1.00 0.00 N ATOM 669 CA ALA A 44 -0.532 11.304 -7.821 1.00 0.00 C ATOM 670 C ALA A 44 -0.523 12.828 -7.874 1.00 0.00 C ATOM 671 O ALA A 44 0.475 13.466 -7.538 1.00 0.00 O ATOM 672 CB ALA A 44 -1.136 10.824 -6.509 1.00 0.00 C ATOM 0 H ALA A 44 1.511 11.179 -7.369 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.146 10.941 -8.646 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -2.140 11.234 -6.399 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.187 9.735 -6.509 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.514 11.158 -5.678 1.00 0.00 H new ATOM 678 N THR A 45 -1.642 13.407 -8.300 1.00 0.00 N ATOM 679 CA THR A 45 -1.762 14.856 -8.400 1.00 0.00 C ATOM 680 C THR A 45 -2.985 15.360 -7.642 1.00 0.00 C ATOM 681 O THR A 45 -4.103 14.896 -7.868 1.00 0.00 O ATOM 682 CB THR A 45 -1.858 15.313 -9.868 1.00 0.00 C ATOM 683 OG1 THR A 45 -0.680 14.920 -10.581 1.00 0.00 O ATOM 684 CG2 THR A 45 -2.030 16.822 -9.955 1.00 0.00 C ATOM 0 H THR A 45 -2.478 12.894 -8.581 1.00 0.00 H new ATOM 0 HA THR A 45 -0.861 15.279 -7.954 1.00 0.00 H new ATOM 0 HB THR A 45 -2.730 14.838 -10.317 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.749 15.213 -11.514 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.095 17.121 -11.001 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.943 17.115 -9.436 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.175 17.313 -9.490 1.00 0.00 H new ATOM 692 N CYS A 46 -2.766 16.312 -6.741 1.00 0.00 N ATOM 693 CA CYS A 46 -3.851 16.880 -5.950 1.00 0.00 C ATOM 694 C CYS A 46 -4.673 17.863 -6.778 1.00 0.00 C ATOM 695 O CYS A 46 -4.138 18.704 -7.501 1.00 0.00 O ATOM 696 CB CYS A 46 -3.292 17.584 -4.711 1.00 0.00 C ATOM 697 SG CYS A 46 -4.566 18.156 -3.542 1.00 0.00 S ATOM 0 H CYS A 46 -1.847 16.706 -6.541 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.502 16.065 -5.635 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -2.618 16.902 -4.192 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -2.697 18.439 -5.030 1.00 0.00 H new ATOM 0 HG CYS A 46 -4.102 19.152 -2.847 1.00 0.00 H new ATOM 702 N PRO A 47 -6.006 17.755 -6.673 1.00 0.00 N ATOM 703 CA PRO A 47 -6.931 18.625 -7.404 1.00 0.00 C ATOM 704 C PRO A 47 -6.908 20.060 -6.888 1.00 0.00 C ATOM 705 O PRO A 47 -7.538 20.946 -7.464 1.00 0.00 O ATOM 706 CB PRO A 47 -8.298 17.987 -7.147 1.00 0.00 C ATOM 707 CG PRO A 47 -8.137 17.254 -5.860 1.00 0.00 C ATOM 708 CD PRO A 47 -6.712 16.775 -5.831 1.00 0.00 C ATOM 0 HA PRO A 47 -6.672 18.698 -8.460 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -9.081 18.742 -7.077 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.578 17.311 -7.955 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.347 17.905 -5.011 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.832 16.416 -5.799 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.315 16.757 -4.816 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.620 15.764 -6.228 1.00 0.00 H new ATOM 716 N GLN A 48 -6.177 20.281 -5.800 1.00 0.00 N ATOM 717 CA GLN A 48 -6.072 21.609 -5.207 1.00 0.00 C ATOM 718 C GLN A 48 -4.641 22.130 -5.287 1.00 0.00 C ATOM 719 O GLN A 48 -4.401 23.249 -5.740 1.00 0.00 O ATOM 720 CB GLN A 48 -6.536 21.577 -3.750 1.00 0.00 C ATOM 721 CG GLN A 48 -5.997 22.727 -2.915 1.00 0.00 C ATOM 722 CD GLN A 48 -6.934 23.122 -1.791 1.00 0.00 C ATOM 723 OE1 GLN A 48 -8.154 23.141 -1.962 1.00 0.00 O ATOM 724 NE2 GLN A 48 -6.369 23.441 -0.632 1.00 0.00 N ATOM 0 H GLN A 48 -5.649 19.558 -5.312 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.716 22.284 -5.771 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.625 21.599 -3.724 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.225 20.635 -3.299 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.031 22.445 -2.495 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -5.825 23.589 -3.559 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -5.354 23.412 -0.534 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -6.950 23.715 0.160 1.00 0.00 H new ATOM 733 N CYS A 49 -3.693 21.311 -4.843 1.00 0.00 N ATOM 734 CA CYS A 49 -2.285 21.688 -4.863 1.00 0.00 C ATOM 735 C CYS A 49 -1.680 21.458 -6.245 1.00 0.00 C ATOM 736 O CYS A 49 -0.782 22.185 -6.670 1.00 0.00 O ATOM 737 CB CYS A 49 -1.507 20.891 -3.814 1.00 0.00 C ATOM 738 SG CYS A 49 -2.296 20.855 -2.172 1.00 0.00 S ATOM 0 H CYS A 49 -3.875 20.381 -4.465 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.215 22.750 -4.628 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.384 19.868 -4.169 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.509 21.317 -3.716 1.00 0.00 H new ATOM 0 HG CYS A 49 -1.565 20.156 -1.355 1.00 0.00 H new ATOM 743 N HIS A 50 -2.178 20.441 -6.941 1.00 0.00 N ATOM 744 CA HIS A 50 -1.687 20.115 -8.275 1.00 0.00 C ATOM 745 C HIS A 50 -0.207 19.746 -8.235 1.00 0.00 C ATOM 746 O HIS A 50 0.528 19.986 -9.192 1.00 0.00 O ATOM 747 CB HIS A 50 -1.904 21.294 -9.224 1.00 0.00 C ATOM 748 CG HIS A 50 -3.225 21.259 -9.930 1.00 0.00 C ATOM 749 ND1 HIS A 50 -3.362 21.497 -11.282 1.00 0.00 N ATOM 750 CD2 HIS A 50 -4.471 21.010 -9.465 1.00 0.00 C ATOM 751 CE1 HIS A 50 -4.636 21.398 -11.617 1.00 0.00 C ATOM 752 NE2 HIS A 50 -5.330 21.102 -10.533 1.00 0.00 N ATOM 0 H HIS A 50 -2.921 19.829 -6.604 1.00 0.00 H new ATOM 0 HA HIS A 50 -2.248 19.255 -8.641 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.828 22.223 -8.659 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -1.105 21.305 -9.965 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -4.740 20.781 -8.444 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.041 21.536 -12.609 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -6.340 20.964 -10.495 1.00 0.00 H new ATOM 760 N GLN A 51 0.221 19.161 -7.120 1.00 0.00 N ATOM 761 CA GLN A 51 1.614 18.761 -6.956 1.00 0.00 C ATOM 762 C GLN A 51 1.756 17.244 -7.027 1.00 0.00 C ATOM 763 O GLN A 51 0.866 16.505 -6.604 1.00 0.00 O ATOM 764 CB GLN A 51 2.160 19.274 -5.622 1.00 0.00 C ATOM 765 CG GLN A 51 3.651 19.565 -5.647 1.00 0.00 C ATOM 766 CD GLN A 51 4.265 19.588 -4.261 1.00 0.00 C ATOM 767 OE1 GLN A 51 5.508 19.132 -4.156 1.00 0.00 O flip ATOM 768 NE2 GLN A 51 3.629 20.009 -3.294 1.00 0.00 N flip ATOM 0 H GLN A 51 -0.375 18.954 -6.319 1.00 0.00 H new ATOM 0 HA GLN A 51 2.191 19.201 -7.770 1.00 0.00 H new ATOM 0 HB2 GLN A 51 1.625 20.183 -5.345 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.955 18.535 -4.847 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.154 18.810 -6.251 1.00 0.00 H new ATOM 0 HG3 GLN A 51 3.822 20.526 -6.132 1.00 0.00 H new ATOM 0 HE21 GLN A 51 2.676 20.350 -3.420 1.00 0.00 H new ATOM 0 HE22 GLN A 51 4.055 20.016 -2.367 1.00 0.00 H new ATOM 777 N THR A 52 2.881 16.784 -7.565 1.00 0.00 N ATOM 778 CA THR A 52 3.140 15.356 -7.693 1.00 0.00 C ATOM 779 C THR A 52 3.834 14.809 -6.452 1.00 0.00 C ATOM 780 O THR A 52 5.030 15.025 -6.251 1.00 0.00 O ATOM 781 CB THR A 52 4.007 15.051 -8.929 1.00 0.00 C ATOM 782 OG1 THR A 52 3.386 15.579 -10.106 1.00 0.00 O ATOM 783 CG2 THR A 52 4.214 13.552 -9.089 1.00 0.00 C ATOM 0 H THR A 52 3.628 17.381 -7.919 1.00 0.00 H new ATOM 0 HA THR A 52 2.172 14.869 -7.808 1.00 0.00 H new ATOM 0 HB THR A 52 4.979 15.523 -8.788 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.945 15.382 -10.887 1.00 0.00 H new ATOM 0 HG21 THR A 52 4.829 13.361 -9.968 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.714 13.157 -8.204 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.248 13.062 -9.209 1.00 0.00 H new ATOM 791 N PHE A 53 3.079 14.099 -5.621 1.00 0.00 N ATOM 792 CA PHE A 53 3.622 13.520 -4.398 1.00 0.00 C ATOM 793 C PHE A 53 3.348 12.021 -4.336 1.00 0.00 C ATOM 794 O PHE A 53 2.324 11.545 -4.828 1.00 0.00 O ATOM 795 CB PHE A 53 3.022 14.211 -3.171 1.00 0.00 C ATOM 796 CG PHE A 53 1.589 13.841 -2.916 1.00 0.00 C ATOM 797 CD1 PHE A 53 0.564 14.467 -3.608 1.00 0.00 C ATOM 798 CD2 PHE A 53 1.266 12.866 -1.986 1.00 0.00 C ATOM 799 CE1 PHE A 53 -0.755 14.128 -3.375 1.00 0.00 C ATOM 800 CE2 PHE A 53 -0.052 12.523 -1.749 1.00 0.00 C ATOM 801 CZ PHE A 53 -1.064 13.154 -2.445 1.00 0.00 C ATOM 0 H PHE A 53 2.088 13.910 -5.772 1.00 0.00 H new ATOM 0 HA PHE A 53 4.701 13.674 -4.402 1.00 0.00 H new ATOM 0 HB2 PHE A 53 3.616 13.956 -2.294 1.00 0.00 H new ATOM 0 HB3 PHE A 53 3.092 15.291 -3.301 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.799 15.228 -4.337 1.00 0.00 H new ATOM 0 HD2 PHE A 53 2.053 12.368 -1.440 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.544 14.624 -3.920 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.290 11.762 -1.020 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.094 12.887 -2.263 1.00 0.00 H new ATOM 811 N CYS A 54 4.270 11.281 -3.730 1.00 0.00 N ATOM 812 CA CYS A 54 4.130 9.835 -3.604 1.00 0.00 C ATOM 813 C CYS A 54 2.832 9.475 -2.887 1.00 0.00 C ATOM 814 O CYS A 54 2.328 10.243 -2.068 1.00 0.00 O ATOM 815 CB CYS A 54 5.323 9.251 -2.845 1.00 0.00 C ATOM 816 SG CYS A 54 5.436 7.434 -2.924 1.00 0.00 S ATOM 0 H CYS A 54 5.123 11.659 -3.318 1.00 0.00 H new ATOM 0 HA CYS A 54 4.101 9.409 -4.607 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.241 9.679 -3.247 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.260 9.556 -1.800 1.00 0.00 H new ATOM 0 HG CYS A 54 6.612 7.054 -2.521 1.00 0.00 H new ATOM 821 N VAL A 55 2.295 8.300 -3.202 1.00 0.00 N ATOM 822 CA VAL A 55 1.056 7.836 -2.588 1.00 0.00 C ATOM 823 C VAL A 55 1.339 6.982 -1.358 1.00 0.00 C ATOM 824 O VAL A 55 0.453 6.745 -0.537 1.00 0.00 O ATOM 825 CB VAL A 55 0.209 7.021 -3.583 1.00 0.00 C ATOM 826 CG1 VAL A 55 -0.269 7.902 -4.726 1.00 0.00 C ATOM 827 CG2 VAL A 55 1.000 5.833 -4.108 1.00 0.00 C ATOM 0 H VAL A 55 2.699 7.652 -3.879 1.00 0.00 H new ATOM 0 HA VAL A 55 0.498 8.723 -2.289 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.668 6.641 -3.059 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.866 7.308 -5.418 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.876 8.715 -4.329 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.592 8.315 -5.251 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.386 5.268 -4.810 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.897 6.189 -4.615 1.00 0.00 H new ATOM 0 HG23 VAL A 55 1.285 5.189 -3.276 1.00 0.00 H new ATOM 837 N ARG A 56 2.580 6.522 -1.236 1.00 0.00 N ATOM 838 CA ARG A 56 2.980 5.693 -0.106 1.00 0.00 C ATOM 839 C ARG A 56 3.490 6.553 1.047 1.00 0.00 C ATOM 840 O ARG A 56 2.814 6.711 2.064 1.00 0.00 O ATOM 841 CB ARG A 56 4.063 4.700 -0.532 1.00 0.00 C ATOM 842 CG ARG A 56 3.528 3.517 -1.324 1.00 0.00 C ATOM 843 CD ARG A 56 4.646 2.578 -1.746 1.00 0.00 C ATOM 844 NE ARG A 56 4.138 1.405 -2.452 1.00 0.00 N ATOM 845 CZ ARG A 56 3.661 0.327 -1.839 1.00 0.00 C ATOM 846 NH1 ARG A 56 3.627 0.274 -0.515 1.00 0.00 N ATOM 847 NH2 ARG A 56 3.216 -0.701 -2.551 1.00 0.00 N ATOM 0 H ARG A 56 3.326 6.710 -1.906 1.00 0.00 H new ATOM 0 HA ARG A 56 2.104 5.141 0.235 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.807 5.223 -1.134 1.00 0.00 H new ATOM 0 HB3 ARG A 56 4.575 4.330 0.357 1.00 0.00 H new ATOM 0 HG2 ARG A 56 2.802 2.972 -0.720 1.00 0.00 H new ATOM 0 HG3 ARG A 56 3.001 3.878 -2.208 1.00 0.00 H new ATOM 0 HD2 ARG A 56 5.346 3.113 -2.388 1.00 0.00 H new ATOM 0 HD3 ARG A 56 5.203 2.258 -0.865 1.00 0.00 H new ATOM 0 HE ARG A 56 4.150 1.414 -3.472 1.00 0.00 H new ATOM 0 HH11 ARG A 56 3.968 1.062 0.036 1.00 0.00 H new ATOM 0 HH12 ARG A 56 3.260 -0.555 -0.047 1.00 0.00 H new ATOM 0 HH21 ARG A 56 3.240 -0.664 -3.570 1.00 0.00 H new ATOM 0 HH22 ARG A 56 2.850 -1.528 -2.079 1.00 0.00 H new ATOM 861 N CYS A 57 4.686 7.108 0.880 1.00 0.00 N ATOM 862 CA CYS A 57 5.287 7.952 1.906 1.00 0.00 C ATOM 863 C CYS A 57 4.545 9.280 2.021 1.00 0.00 C ATOM 864 O CYS A 57 4.565 9.926 3.069 1.00 0.00 O ATOM 865 CB CYS A 57 6.762 8.205 1.587 1.00 0.00 C ATOM 866 SG CYS A 57 7.071 8.736 -0.128 1.00 0.00 S ATOM 0 H CYS A 57 5.258 6.988 0.044 1.00 0.00 H new ATOM 0 HA CYS A 57 5.212 7.431 2.860 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.144 8.967 2.266 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.326 7.293 1.781 1.00 0.00 H new ATOM 0 HG CYS A 57 6.292 8.077 -0.933 1.00 0.00 H new ATOM 871 N LYS A 58 3.890 9.682 0.937 1.00 0.00 N ATOM 872 CA LYS A 58 3.139 10.931 0.916 1.00 0.00 C ATOM 873 C LYS A 58 4.075 12.130 1.029 1.00 0.00 C ATOM 874 O LYS A 58 3.810 13.068 1.781 1.00 0.00 O ATOM 875 CB LYS A 58 2.119 10.958 2.056 1.00 0.00 C ATOM 876 CG LYS A 58 1.211 9.740 2.088 1.00 0.00 C ATOM 877 CD LYS A 58 0.327 9.672 0.854 1.00 0.00 C ATOM 878 CE LYS A 58 -0.760 8.619 1.004 1.00 0.00 C ATOM 879 NZ LYS A 58 -1.861 9.080 1.894 1.00 0.00 N ATOM 0 H LYS A 58 3.864 9.160 0.061 1.00 0.00 H new ATOM 0 HA LYS A 58 2.611 10.992 -0.036 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.649 11.031 3.005 1.00 0.00 H new ATOM 0 HB3 LYS A 58 1.507 11.855 1.964 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.816 8.836 2.154 1.00 0.00 H new ATOM 0 HG3 LYS A 58 0.588 9.773 2.982 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.130 10.646 0.679 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.937 9.444 -0.020 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -1.165 8.373 0.022 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -0.326 7.704 1.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -2.022 8.375 2.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -1.600 9.989 2.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -2.731 9.198 1.337 1.00 0.00 H new ATOM 893 N ARG A 59 5.170 12.094 0.277 1.00 0.00 N ATOM 894 CA ARG A 59 6.145 13.178 0.293 1.00 0.00 C ATOM 895 C ARG A 59 6.411 13.691 -1.119 1.00 0.00 C ATOM 896 O ARG A 59 6.011 13.067 -2.102 1.00 0.00 O ATOM 897 CB ARG A 59 7.453 12.706 0.930 1.00 0.00 C ATOM 898 CG ARG A 59 8.435 12.109 -0.065 1.00 0.00 C ATOM 899 CD ARG A 59 9.750 11.740 0.603 1.00 0.00 C ATOM 900 NE ARG A 59 9.595 10.635 1.546 1.00 0.00 N ATOM 901 CZ ARG A 59 10.482 10.345 2.490 1.00 0.00 C ATOM 902 NH1 ARG A 59 11.582 11.074 2.618 1.00 0.00 N ATOM 903 NH2 ARG A 59 10.270 9.323 3.310 1.00 0.00 N ATOM 0 H ARG A 59 5.404 11.325 -0.351 1.00 0.00 H new ATOM 0 HA ARG A 59 5.733 13.995 0.886 1.00 0.00 H new ATOM 0 HB2 ARG A 59 7.927 13.549 1.434 1.00 0.00 H new ATOM 0 HB3 ARG A 59 7.227 11.963 1.695 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.997 11.222 -0.523 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.621 12.823 -0.867 1.00 0.00 H new ATOM 0 HD2 ARG A 59 10.479 11.466 -0.159 1.00 0.00 H new ATOM 0 HD3 ARG A 59 10.147 12.610 1.126 1.00 0.00 H new ATOM 0 HE ARG A 59 8.759 10.054 1.475 1.00 0.00 H new ATOM 0 HH11 ARG A 59 11.749 11.860 1.990 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.262 10.849 3.344 1.00 0.00 H new ATOM 0 HH21 ARG A 59 9.425 8.760 3.215 1.00 0.00 H new ATOM 0 HH22 ARG A 59 10.952 9.101 4.035 1.00 0.00 H new ATOM 917 N GLN A 60 7.087 14.832 -1.211 1.00 0.00 N ATOM 918 CA GLN A 60 7.405 15.429 -2.502 1.00 0.00 C ATOM 919 C GLN A 60 8.025 14.400 -3.441 1.00 0.00 C ATOM 920 O GLN A 60 9.133 13.919 -3.204 1.00 0.00 O ATOM 921 CB GLN A 60 8.359 16.611 -2.321 1.00 0.00 C ATOM 922 CG GLN A 60 8.378 17.565 -3.504 1.00 0.00 C ATOM 923 CD GLN A 60 9.373 18.695 -3.327 1.00 0.00 C ATOM 924 OE1 GLN A 60 10.452 18.686 -3.920 1.00 0.00 O ATOM 925 NE2 GLN A 60 9.015 19.676 -2.507 1.00 0.00 N ATOM 0 H GLN A 60 7.425 15.361 -0.407 1.00 0.00 H new ATOM 0 HA GLN A 60 6.476 15.786 -2.946 1.00 0.00 H new ATOM 0 HB2 GLN A 60 8.075 17.163 -1.425 1.00 0.00 H new ATOM 0 HB3 GLN A 60 9.367 16.231 -2.155 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.622 17.010 -4.410 1.00 0.00 H new ATOM 0 HG3 GLN A 60 7.381 17.983 -3.645 1.00 0.00 H new ATOM 0 HE21 GLN A 60 8.111 19.643 -2.036 1.00 0.00 H new ATOM 0 HE22 GLN A 60 9.644 20.463 -2.348 1.00 0.00 H new ATOM 934 N TRP A 61 7.303 14.066 -4.504 1.00 0.00 N ATOM 935 CA TRP A 61 7.783 13.092 -5.478 1.00 0.00 C ATOM 936 C TRP A 61 9.145 13.499 -6.030 1.00 0.00 C ATOM 937 O TRP A 61 9.481 14.682 -6.065 1.00 0.00 O ATOM 938 CB TRP A 61 6.779 12.947 -6.623 1.00 0.00 C ATOM 939 CG TRP A 61 7.134 11.859 -7.590 1.00 0.00 C ATOM 940 CD1 TRP A 61 7.465 12.009 -8.907 1.00 0.00 C ATOM 941 CD2 TRP A 61 7.192 10.455 -7.318 1.00 0.00 C ATOM 942 NE1 TRP A 61 7.725 10.783 -9.469 1.00 0.00 N ATOM 943 CE2 TRP A 61 7.565 9.813 -8.515 1.00 0.00 C ATOM 944 CE3 TRP A 61 6.967 9.677 -6.179 1.00 0.00 C ATOM 945 CZ2 TRP A 61 7.716 8.432 -8.603 1.00 0.00 C ATOM 946 CZ3 TRP A 61 7.117 8.306 -6.268 1.00 0.00 C ATOM 947 CH2 TRP A 61 7.489 7.695 -7.473 1.00 0.00 C ATOM 0 H TRP A 61 6.384 14.455 -4.714 1.00 0.00 H new ATOM 0 HA TRP A 61 7.888 12.132 -4.972 1.00 0.00 H new ATOM 0 HB2 TRP A 61 5.792 12.746 -6.208 1.00 0.00 H new ATOM 0 HB3 TRP A 61 6.712 13.893 -7.160 1.00 0.00 H new ATOM 0 HD1 TRP A 61 7.515 12.953 -9.429 1.00 0.00 H new ATOM 0 HE1 TRP A 61 7.994 10.621 -10.440 1.00 0.00 H new ATOM 0 HE3 TRP A 61 6.681 10.139 -5.246 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 8.002 7.959 -9.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 6.945 7.695 -5.394 1.00 0.00 H new ATOM 0 HH2 TRP A 61 7.599 6.621 -7.510 1.00 0.00 H new ATOM 958 N GLU A 62 9.925 12.512 -6.458 1.00 0.00 N ATOM 959 CA GLU A 62 11.251 12.770 -7.007 1.00 0.00 C ATOM 960 C GLU A 62 11.586 11.773 -8.113 1.00 0.00 C ATOM 961 O GLU A 62 11.241 10.595 -8.025 1.00 0.00 O ATOM 962 CB GLU A 62 12.308 12.696 -5.903 1.00 0.00 C ATOM 963 CG GLU A 62 13.722 12.950 -6.396 1.00 0.00 C ATOM 964 CD GLU A 62 13.967 14.405 -6.745 1.00 0.00 C ATOM 965 OE1 GLU A 62 13.159 14.975 -7.508 1.00 0.00 O ATOM 966 OE2 GLU A 62 14.965 14.973 -6.255 1.00 0.00 O ATOM 0 H GLU A 62 9.662 11.527 -6.435 1.00 0.00 H new ATOM 0 HA GLU A 62 11.250 13.773 -7.433 1.00 0.00 H new ATOM 0 HB2 GLU A 62 12.065 13.425 -5.130 1.00 0.00 H new ATOM 0 HB3 GLU A 62 12.266 11.712 -5.437 1.00 0.00 H new ATOM 0 HG2 GLU A 62 14.431 12.640 -5.628 1.00 0.00 H new ATOM 0 HG3 GLU A 62 13.913 12.333 -7.274 1.00 0.00 H new ATOM 973 N GLU A 63 12.258 12.255 -9.153 1.00 0.00 N ATOM 974 CA GLU A 63 12.638 11.407 -10.277 1.00 0.00 C ATOM 975 C GLU A 63 13.278 10.111 -9.788 1.00 0.00 C ATOM 976 O GLU A 63 12.822 9.018 -10.122 1.00 0.00 O ATOM 977 CB GLU A 63 13.605 12.149 -11.202 1.00 0.00 C ATOM 978 CG GLU A 63 12.916 13.104 -12.162 1.00 0.00 C ATOM 979 CD GLU A 63 13.789 14.286 -12.536 1.00 0.00 C ATOM 980 OE1 GLU A 63 14.814 14.076 -13.218 1.00 0.00 O ATOM 981 OE2 GLU A 63 13.448 15.422 -12.145 1.00 0.00 O ATOM 0 H GLU A 63 12.551 13.228 -9.241 1.00 0.00 H new ATOM 0 HA GLU A 63 11.734 11.159 -10.833 1.00 0.00 H new ATOM 0 HB2 GLU A 63 14.318 12.708 -10.596 1.00 0.00 H new ATOM 0 HB3 GLU A 63 14.177 11.420 -11.776 1.00 0.00 H new ATOM 0 HG2 GLU A 63 12.635 12.564 -13.066 1.00 0.00 H new ATOM 0 HG3 GLU A 63 11.994 13.467 -11.708 1.00 0.00 H new ATOM 988 N GLN A 64 14.338 10.243 -8.997 1.00 0.00 N ATOM 989 CA GLN A 64 15.041 9.083 -8.463 1.00 0.00 C ATOM 990 C GLN A 64 14.071 8.123 -7.783 1.00 0.00 C ATOM 991 O GLN A 64 14.162 6.907 -7.953 1.00 0.00 O ATOM 992 CB GLN A 64 16.119 9.525 -7.472 1.00 0.00 C ATOM 993 CG GLN A 64 17.111 10.519 -8.055 1.00 0.00 C ATOM 994 CD GLN A 64 17.901 9.944 -9.214 1.00 0.00 C ATOM 995 OE1 GLN A 64 18.336 8.793 -9.174 1.00 0.00 O ATOM 996 NE2 GLN A 64 18.089 10.744 -10.257 1.00 0.00 N ATOM 0 H GLN A 64 14.728 11.141 -8.712 1.00 0.00 H new ATOM 0 HA GLN A 64 15.514 8.562 -9.295 1.00 0.00 H new ATOM 0 HB2 GLN A 64 15.639 9.972 -6.601 1.00 0.00 H new ATOM 0 HB3 GLN A 64 16.661 8.647 -7.122 1.00 0.00 H new ATOM 0 HG2 GLN A 64 16.575 11.407 -8.391 1.00 0.00 H new ATOM 0 HG3 GLN A 64 17.800 10.839 -7.274 1.00 0.00 H new ATOM 0 HE21 GLN A 64 17.711 11.691 -10.248 1.00 0.00 H new ATOM 0 HE22 GLN A 64 18.612 10.411 -11.067 1.00 0.00 H new ATOM 1005 N HIS A 65 13.142 8.677 -7.010 1.00 0.00 N ATOM 1006 CA HIS A 65 12.154 7.870 -6.303 1.00 0.00 C ATOM 1007 C HIS A 65 11.374 6.992 -7.276 1.00 0.00 C ATOM 1008 O HIS A 65 10.959 5.885 -6.933 1.00 0.00 O ATOM 1009 CB HIS A 65 11.192 8.769 -5.525 1.00 0.00 C ATOM 1010 CG HIS A 65 10.500 8.069 -4.397 1.00 0.00 C ATOM 1011 ND1 HIS A 65 10.379 6.698 -4.322 1.00 0.00 N ATOM 1012 CD2 HIS A 65 9.890 8.560 -3.292 1.00 0.00 C ATOM 1013 CE1 HIS A 65 9.724 6.375 -3.221 1.00 0.00 C ATOM 1014 NE2 HIS A 65 9.416 7.487 -2.578 1.00 0.00 N ATOM 0 H HIS A 65 13.053 9.682 -6.857 1.00 0.00 H new ATOM 0 HA HIS A 65 12.683 7.224 -5.602 1.00 0.00 H new ATOM 0 HB2 HIS A 65 11.744 9.621 -5.129 1.00 0.00 H new ATOM 0 HB3 HIS A 65 10.443 9.165 -6.211 1.00 0.00 H new ATOM 0 HD1 HIS A 65 10.739 6.036 -5.009 1.00 0.00 H new ATOM 0 HD2 HIS A 65 9.794 9.601 -3.023 1.00 0.00 H new ATOM 0 HE1 HIS A 65 9.482 5.372 -2.901 1.00 0.00 H new ATOM 0 HE2 HIS A 65 8.909 7.540 -1.695 1.00 0.00 H new ATOM 1022 N ARG A 66 11.176 7.493 -8.491 1.00 0.00 N ATOM 1023 CA ARG A 66 10.444 6.755 -9.513 1.00 0.00 C ATOM 1024 C ARG A 66 11.064 5.379 -9.739 1.00 0.00 C ATOM 1025 O ARG A 66 10.366 4.417 -10.057 1.00 0.00 O ATOM 1026 CB ARG A 66 10.427 7.540 -10.826 1.00 0.00 C ATOM 1027 CG ARG A 66 11.651 7.302 -11.694 1.00 0.00 C ATOM 1028 CD ARG A 66 11.426 6.160 -12.672 1.00 0.00 C ATOM 1029 NE ARG A 66 12.534 6.020 -13.614 1.00 0.00 N ATOM 1030 CZ ARG A 66 12.413 5.460 -14.813 1.00 0.00 C ATOM 1031 NH1 ARG A 66 11.239 4.992 -15.214 1.00 0.00 N ATOM 1032 NH2 ARG A 66 13.467 5.370 -15.614 1.00 0.00 N ATOM 0 H ARG A 66 11.513 8.408 -8.792 1.00 0.00 H new ATOM 0 HA ARG A 66 9.420 6.621 -9.165 1.00 0.00 H new ATOM 0 HB2 ARG A 66 9.534 7.269 -11.390 1.00 0.00 H new ATOM 0 HB3 ARG A 66 10.352 8.604 -10.602 1.00 0.00 H new ATOM 0 HG2 ARG A 66 11.891 8.212 -12.244 1.00 0.00 H new ATOM 0 HG3 ARG A 66 12.509 7.077 -11.061 1.00 0.00 H new ATOM 0 HD2 ARG A 66 11.300 5.229 -12.119 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.501 6.331 -13.223 1.00 0.00 H new ATOM 0 HE ARG A 66 13.450 6.371 -13.336 1.00 0.00 H new ATOM 0 HH11 ARG A 66 10.426 5.061 -14.602 1.00 0.00 H new ATOM 0 HH12 ARG A 66 11.149 4.563 -16.135 1.00 0.00 H new ATOM 0 HH21 ARG A 66 14.371 5.731 -15.310 1.00 0.00 H new ATOM 0 HH22 ARG A 66 13.373 4.940 -16.534 1.00 0.00 H new ATOM 1046 N GLY A 67 12.380 5.294 -9.572 1.00 0.00 N ATOM 1047 CA GLY A 67 13.072 4.033 -9.762 1.00 0.00 C ATOM 1048 C GLY A 67 13.462 3.381 -8.450 1.00 0.00 C ATOM 1049 O GLY A 67 14.274 2.456 -8.426 1.00 0.00 O ATOM 0 H GLY A 67 12.979 6.076 -9.308 1.00 0.00 H new ATOM 0 HA2 GLY A 67 12.433 3.353 -10.326 1.00 0.00 H new ATOM 0 HA3 GLY A 67 13.967 4.200 -10.361 1.00 0.00 H new ATOM 1053 N ARG A 68 12.883 3.865 -7.356 1.00 0.00 N ATOM 1054 CA ARG A 68 13.177 3.326 -6.034 1.00 0.00 C ATOM 1055 C ARG A 68 11.933 3.348 -5.149 1.00 0.00 C ATOM 1056 O ARG A 68 10.860 3.768 -5.581 1.00 0.00 O ATOM 1057 CB ARG A 68 14.300 4.126 -5.372 1.00 0.00 C ATOM 1058 CG ARG A 68 15.568 4.201 -6.207 1.00 0.00 C ATOM 1059 CD ARG A 68 16.373 5.450 -5.886 1.00 0.00 C ATOM 1060 NE ARG A 68 17.674 5.449 -6.550 1.00 0.00 N ATOM 1061 CZ ARG A 68 18.744 4.827 -6.068 1.00 0.00 C ATOM 1062 NH1 ARG A 68 18.669 4.160 -4.925 1.00 0.00 N ATOM 1063 NH2 ARG A 68 19.893 4.871 -6.730 1.00 0.00 N ATOM 0 H ARG A 68 12.208 4.629 -7.359 1.00 0.00 H new ATOM 0 HA ARG A 68 13.499 2.292 -6.154 1.00 0.00 H new ATOM 0 HB2 ARG A 68 13.946 5.137 -5.173 1.00 0.00 H new ATOM 0 HB3 ARG A 68 14.536 3.676 -4.408 1.00 0.00 H new ATOM 0 HG2 ARG A 68 16.178 3.317 -6.024 1.00 0.00 H new ATOM 0 HG3 ARG A 68 15.309 4.196 -7.266 1.00 0.00 H new ATOM 0 HD2 ARG A 68 15.811 6.332 -6.192 1.00 0.00 H new ATOM 0 HD3 ARG A 68 16.516 5.522 -4.808 1.00 0.00 H new ATOM 0 HE ARG A 68 17.766 5.953 -7.432 1.00 0.00 H new ATOM 0 HH11 ARG A 68 17.788 4.123 -4.413 1.00 0.00 H new ATOM 0 HH12 ARG A 68 19.493 3.683 -4.558 1.00 0.00 H new ATOM 0 HH21 ARG A 68 19.955 5.383 -7.610 1.00 0.00 H new ATOM 0 HH22 ARG A 68 20.714 4.393 -6.359 1.00 0.00 H new ATOM 1077 N SER A 69 12.087 2.891 -3.910 1.00 0.00 N ATOM 1078 CA SER A 69 10.976 2.854 -2.966 1.00 0.00 C ATOM 1079 C SER A 69 11.102 3.971 -1.935 1.00 0.00 C ATOM 1080 O SER A 69 12.092 4.703 -1.912 1.00 0.00 O ATOM 1081 CB SER A 69 10.924 1.497 -2.262 1.00 0.00 C ATOM 1082 OG SER A 69 12.189 1.151 -1.726 1.00 0.00 O ATOM 0 H SER A 69 12.970 2.542 -3.537 1.00 0.00 H new ATOM 0 HA SER A 69 10.051 3.002 -3.524 1.00 0.00 H new ATOM 0 HB2 SER A 69 10.183 1.527 -1.463 1.00 0.00 H new ATOM 0 HB3 SER A 69 10.602 0.730 -2.967 1.00 0.00 H new ATOM 0 HG SER A 69 12.128 0.280 -1.280 1.00 0.00 H new ATOM 1088 N CYS A 70 10.090 4.097 -1.082 1.00 0.00 N ATOM 1089 CA CYS A 70 10.085 5.124 -0.048 1.00 0.00 C ATOM 1090 C CYS A 70 11.304 4.988 0.861 1.00 0.00 C ATOM 1091 O CYS A 70 11.838 5.981 1.352 1.00 0.00 O ATOM 1092 CB CYS A 70 8.803 5.035 0.783 1.00 0.00 C ATOM 1093 SG CYS A 70 7.273 5.182 -0.194 1.00 0.00 S ATOM 0 H CYS A 70 9.263 3.500 -1.087 1.00 0.00 H new ATOM 0 HA CYS A 70 10.126 6.097 -0.538 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.792 4.083 1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 70 8.817 5.821 1.538 1.00 0.00 H new ATOM 0 HG CYS A 70 7.018 6.438 -0.414 1.00 0.00 H new ATOM 1098 N GLU A 71 11.736 3.750 1.079 1.00 0.00 N ATOM 1099 CA GLU A 71 12.891 3.484 1.928 1.00 0.00 C ATOM 1100 C GLU A 71 14.192 3.754 1.179 1.00 0.00 C ATOM 1101 O GLU A 71 14.949 4.658 1.532 1.00 0.00 O ATOM 1102 CB GLU A 71 12.866 2.036 2.423 1.00 0.00 C ATOM 1103 CG GLU A 71 14.024 1.686 3.342 1.00 0.00 C ATOM 1104 CD GLU A 71 13.682 0.574 4.314 1.00 0.00 C ATOM 1105 OE1 GLU A 71 12.760 0.766 5.134 1.00 0.00 O ATOM 1106 OE2 GLU A 71 14.336 -0.489 4.255 1.00 0.00 O ATOM 0 H GLU A 71 11.304 2.917 0.680 1.00 0.00 H new ATOM 0 HA GLU A 71 12.840 4.155 2.786 1.00 0.00 H new ATOM 0 HB2 GLU A 71 11.929 1.857 2.950 1.00 0.00 H new ATOM 0 HB3 GLU A 71 12.881 1.367 1.563 1.00 0.00 H new ATOM 0 HG2 GLU A 71 14.882 1.387 2.741 1.00 0.00 H new ATOM 0 HG3 GLU A 71 14.320 2.574 3.901 1.00 0.00 H new ATOM 1113 N ASP A 72 14.446 2.963 0.142 1.00 0.00 N ATOM 1114 CA ASP A 72 15.655 3.116 -0.659 1.00 0.00 C ATOM 1115 C ASP A 72 15.821 4.560 -1.121 1.00 0.00 C ATOM 1116 O ASP A 72 16.932 5.090 -1.150 1.00 0.00 O ATOM 1117 CB ASP A 72 15.612 2.182 -1.870 1.00 0.00 C ATOM 1118 CG ASP A 72 16.127 0.793 -1.547 1.00 0.00 C ATOM 1119 OD1 ASP A 72 15.906 0.327 -0.410 1.00 0.00 O ATOM 1120 OD2 ASP A 72 16.751 0.172 -2.433 1.00 0.00 O ATOM 0 H ASP A 72 13.831 2.209 -0.164 1.00 0.00 H new ATOM 0 HA ASP A 72 16.510 2.852 -0.036 1.00 0.00 H new ATOM 0 HB2 ASP A 72 14.587 2.111 -2.234 1.00 0.00 H new ATOM 0 HB3 ASP A 72 16.208 2.609 -2.676 1.00 0.00 H new ATOM 1125 N PHE A 73 14.709 5.192 -1.484 1.00 0.00 N ATOM 1126 CA PHE A 73 14.732 6.574 -1.947 1.00 0.00 C ATOM 1127 C PHE A 73 15.438 7.475 -0.937 1.00 0.00 C ATOM 1128 O PHE A 73 16.401 8.163 -1.272 1.00 0.00 O ATOM 1129 CB PHE A 73 13.307 7.077 -2.188 1.00 0.00 C ATOM 1130 CG PHE A 73 13.240 8.529 -2.566 1.00 0.00 C ATOM 1131 CD1 PHE A 73 13.795 8.976 -3.754 1.00 0.00 C ATOM 1132 CD2 PHE A 73 12.621 9.448 -1.733 1.00 0.00 C ATOM 1133 CE1 PHE A 73 13.735 10.312 -4.104 1.00 0.00 C ATOM 1134 CE2 PHE A 73 12.558 10.785 -2.078 1.00 0.00 C ATOM 1135 CZ PHE A 73 13.115 11.217 -3.265 1.00 0.00 C ATOM 0 H PHE A 73 13.781 4.769 -1.466 1.00 0.00 H new ATOM 0 HA PHE A 73 15.285 6.607 -2.886 1.00 0.00 H new ATOM 0 HB2 PHE A 73 12.849 6.482 -2.979 1.00 0.00 H new ATOM 0 HB3 PHE A 73 12.716 6.917 -1.286 1.00 0.00 H new ATOM 0 HD1 PHE A 73 14.280 8.273 -4.414 1.00 0.00 H new ATOM 0 HD2 PHE A 73 12.183 9.115 -0.804 1.00 0.00 H new ATOM 0 HE1 PHE A 73 14.173 10.648 -5.033 1.00 0.00 H new ATOM 0 HE2 PHE A 73 12.074 11.491 -1.420 1.00 0.00 H new ATOM 0 HZ PHE A 73 13.066 12.261 -3.537 1.00 0.00 H new ATOM 1145 N GLN A 74 14.949 7.464 0.299 1.00 0.00 N ATOM 1146 CA GLN A 74 15.532 8.280 1.357 1.00 0.00 C ATOM 1147 C GLN A 74 17.046 8.110 1.405 1.00 0.00 C ATOM 1148 O GLN A 74 17.792 9.088 1.366 1.00 0.00 O ATOM 1149 CB GLN A 74 14.922 7.909 2.711 1.00 0.00 C ATOM 1150 CG GLN A 74 15.631 8.549 3.893 1.00 0.00 C ATOM 1151 CD GLN A 74 14.773 8.576 5.143 1.00 0.00 C ATOM 1152 OE1 GLN A 74 13.736 7.916 5.212 1.00 0.00 O ATOM 1153 NE2 GLN A 74 15.203 9.340 6.140 1.00 0.00 N ATOM 0 H GLN A 74 14.151 6.900 0.592 1.00 0.00 H new ATOM 0 HA GLN A 74 15.309 9.325 1.139 1.00 0.00 H new ATOM 0 HB2 GLN A 74 13.874 8.207 2.722 1.00 0.00 H new ATOM 0 HB3 GLN A 74 14.946 6.825 2.827 1.00 0.00 H new ATOM 0 HG2 GLN A 74 16.551 8.002 4.100 1.00 0.00 H new ATOM 0 HG3 GLN A 74 15.918 9.568 3.632 1.00 0.00 H new ATOM 0 HE21 GLN A 74 16.068 9.870 6.039 1.00 0.00 H new ATOM 0 HE22 GLN A 74 14.668 9.397 7.007 1.00 0.00 H new ATOM 1162 N ASN A 75 17.495 6.862 1.489 1.00 0.00 N ATOM 1163 CA ASN A 75 18.921 6.564 1.543 1.00 0.00 C ATOM 1164 C ASN A 75 19.671 7.290 0.430 1.00 0.00 C ATOM 1165 O ASN A 75 20.797 7.748 0.622 1.00 0.00 O ATOM 1166 CB ASN A 75 19.153 5.056 1.430 1.00 0.00 C ATOM 1167 CG ASN A 75 18.709 4.308 2.672 1.00 0.00 C ATOM 1168 OD1 ASN A 75 17.671 3.491 2.531 1.00 0.00 O flip ATOM 1169 ND2 ASN A 75 19.292 4.462 3.745 1.00 0.00 N flip ATOM 0 H ASN A 75 16.891 6.040 1.521 1.00 0.00 H new ATOM 0 HA ASN A 75 19.303 6.913 2.502 1.00 0.00 H new ATOM 0 HB2 ASN A 75 18.612 4.672 0.565 1.00 0.00 H new ATOM 0 HB3 ASN A 75 20.212 4.866 1.254 1.00 0.00 H new ATOM 0 HD21 ASN A 75 20.085 5.100 3.807 1.00 0.00 H new ATOM 0 HD22 ASN A 75 18.982 3.951 4.572 1.00 0.00 H new ATOM 1176 N TRP A 76 19.038 7.391 -0.733 1.00 0.00 N ATOM 1177 CA TRP A 76 19.644 8.062 -1.878 1.00 0.00 C ATOM 1178 C TRP A 76 19.679 9.572 -1.668 1.00 0.00 C ATOM 1179 O TRP A 76 20.561 10.260 -2.183 1.00 0.00 O ATOM 1180 CB TRP A 76 18.874 7.730 -3.157 1.00 0.00 C ATOM 1181 CG TRP A 76 19.382 8.461 -4.363 1.00 0.00 C ATOM 1182 CD1 TRP A 76 20.071 7.928 -5.415 1.00 0.00 C ATOM 1183 CD2 TRP A 76 19.244 9.859 -4.639 1.00 0.00 C ATOM 1184 NE1 TRP A 76 20.368 8.910 -6.328 1.00 0.00 N ATOM 1185 CE2 TRP A 76 19.871 10.103 -5.876 1.00 0.00 C ATOM 1186 CE3 TRP A 76 18.649 10.928 -3.963 1.00 0.00 C ATOM 1187 CZ2 TRP A 76 19.920 11.372 -6.448 1.00 0.00 C ATOM 1188 CZ3 TRP A 76 18.699 12.186 -4.532 1.00 0.00 C ATOM 1189 CH2 TRP A 76 19.330 12.400 -5.764 1.00 0.00 C ATOM 0 H TRP A 76 18.105 7.017 -0.908 1.00 0.00 H new ATOM 0 HA TRP A 76 20.669 7.704 -1.977 1.00 0.00 H new ATOM 0 HB2 TRP A 76 18.933 6.657 -3.340 1.00 0.00 H new ATOM 0 HB3 TRP A 76 17.821 7.971 -3.012 1.00 0.00 H new ATOM 0 HD1 TRP A 76 20.342 6.887 -5.514 1.00 0.00 H new ATOM 0 HE1 TRP A 76 20.877 8.773 -7.201 1.00 0.00 H new ATOM 0 HE3 TRP A 76 18.159 10.773 -3.013 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 20.406 11.539 -7.398 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 18.243 13.019 -4.018 1.00 0.00 H new ATOM 0 HH2 TRP A 76 19.351 13.396 -6.182 1.00 0.00 H new ATOM 1200 N LYS A 77 18.716 10.082 -0.908 1.00 0.00 N ATOM 1201 CA LYS A 77 18.637 11.511 -0.629 1.00 0.00 C ATOM 1202 C LYS A 77 19.754 11.943 0.316 1.00 0.00 C ATOM 1203 O LYS A 77 20.429 12.944 0.076 1.00 0.00 O ATOM 1204 CB LYS A 77 17.276 11.857 -0.019 1.00 0.00 C ATOM 1205 CG LYS A 77 16.100 11.473 -0.899 1.00 0.00 C ATOM 1206 CD LYS A 77 16.024 12.347 -2.141 1.00 0.00 C ATOM 1207 CE LYS A 77 15.608 13.769 -1.797 1.00 0.00 C ATOM 1208 NZ LYS A 77 14.854 14.410 -2.910 1.00 0.00 N ATOM 0 H LYS A 77 17.979 9.527 -0.474 1.00 0.00 H new ATOM 0 HA LYS A 77 18.754 12.047 -1.571 1.00 0.00 H new ATOM 0 HB2 LYS A 77 17.179 11.353 0.942 1.00 0.00 H new ATOM 0 HB3 LYS A 77 17.237 12.928 0.178 1.00 0.00 H new ATOM 0 HG2 LYS A 77 16.191 10.428 -1.194 1.00 0.00 H new ATOM 0 HG3 LYS A 77 15.174 11.565 -0.331 1.00 0.00 H new ATOM 0 HD2 LYS A 77 16.994 12.361 -2.638 1.00 0.00 H new ATOM 0 HD3 LYS A 77 15.311 11.919 -2.846 1.00 0.00 H new ATOM 0 HE2 LYS A 77 14.991 13.760 -0.898 1.00 0.00 H new ATOM 0 HE3 LYS A 77 16.494 14.362 -1.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 14.765 15.430 -2.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 15.363 14.262 -3.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 13.907 13.986 -2.977 1.00 0.00 H new ATOM 1222 N ARG A 78 19.944 11.181 1.388 1.00 0.00 N ATOM 1223 CA ARG A 78 20.979 11.486 2.368 1.00 0.00 C ATOM 1224 C ARG A 78 22.369 11.340 1.754 1.00 0.00 C ATOM 1225 O ARG A 78 23.294 12.071 2.106 1.00 0.00 O ATOM 1226 CB ARG A 78 20.848 10.566 3.583 1.00 0.00 C ATOM 1227 CG ARG A 78 21.381 9.162 3.345 1.00 0.00 C ATOM 1228 CD ARG A 78 21.351 8.332 4.618 1.00 0.00 C ATOM 1229 NE ARG A 78 22.373 8.755 5.572 1.00 0.00 N ATOM 1230 CZ ARG A 78 23.632 8.332 5.537 1.00 0.00 C ATOM 1231 NH1 ARG A 78 24.021 7.479 4.600 1.00 0.00 N ATOM 1232 NH2 ARG A 78 24.503 8.763 6.440 1.00 0.00 N ATOM 0 H ARG A 78 19.395 10.348 1.600 1.00 0.00 H new ATOM 0 HA ARG A 78 20.848 12.520 2.688 1.00 0.00 H new ATOM 0 HB2 ARG A 78 21.381 11.010 4.424 1.00 0.00 H new ATOM 0 HB3 ARG A 78 19.798 10.503 3.869 1.00 0.00 H new ATOM 0 HG2 ARG A 78 20.786 8.671 2.575 1.00 0.00 H new ATOM 0 HG3 ARG A 78 22.403 9.218 2.970 1.00 0.00 H new ATOM 0 HD2 ARG A 78 20.367 8.414 5.081 1.00 0.00 H new ATOM 0 HD3 ARG A 78 21.500 7.281 4.369 1.00 0.00 H new ATOM 0 HE ARG A 78 22.105 9.411 6.306 1.00 0.00 H new ATOM 0 HH11 ARG A 78 23.353 7.146 3.904 1.00 0.00 H new ATOM 0 HH12 ARG A 78 24.988 7.155 4.575 1.00 0.00 H new ATOM 0 HH21 ARG A 78 24.206 9.420 7.162 1.00 0.00 H new ATOM 0 HH22 ARG A 78 25.469 8.438 6.412 1.00 0.00 H new ATOM 1246 N MET A 79 22.507 10.390 0.834 1.00 0.00 N ATOM 1247 CA MET A 79 23.783 10.149 0.171 1.00 0.00 C ATOM 1248 C MET A 79 24.049 11.206 -0.896 1.00 0.00 C ATOM 1249 O MET A 79 25.116 11.819 -0.923 1.00 0.00 O ATOM 1250 CB MET A 79 23.798 8.755 -0.461 1.00 0.00 C ATOM 1251 CG MET A 79 23.884 7.629 0.556 1.00 0.00 C ATOM 1252 SD MET A 79 24.274 6.039 -0.201 1.00 0.00 S ATOM 1253 CE MET A 79 22.917 5.872 -1.357 1.00 0.00 C ATOM 0 H MET A 79 21.751 9.775 0.531 1.00 0.00 H new ATOM 0 HA MET A 79 24.571 10.209 0.921 1.00 0.00 H new ATOM 0 HB2 MET A 79 22.896 8.626 -1.059 1.00 0.00 H new ATOM 0 HB3 MET A 79 24.645 8.683 -1.143 1.00 0.00 H new ATOM 0 HG2 MET A 79 24.646 7.871 1.297 1.00 0.00 H new ATOM 0 HG3 MET A 79 22.936 7.551 1.088 1.00 0.00 H new ATOM 0 HE1 MET A 79 22.916 4.865 -1.773 1.00 0.00 H new ATOM 0 HE2 MET A 79 21.974 6.052 -0.840 1.00 0.00 H new ATOM 0 HE3 MET A 79 23.034 6.597 -2.162 1.00 0.00 H new ATOM 1263 N ASN A 80 23.073 11.415 -1.773 1.00 0.00 N ATOM 1264 CA ASN A 80 23.203 12.398 -2.843 1.00 0.00 C ATOM 1265 C ASN A 80 23.071 13.816 -2.297 1.00 0.00 C ATOM 1266 O ASN A 80 24.011 14.608 -2.364 1.00 0.00 O ATOM 1267 CB ASN A 80 22.145 12.153 -3.920 1.00 0.00 C ATOM 1268 CG ASN A 80 22.468 10.951 -4.786 1.00 0.00 C ATOM 1269 OD1 ASN A 80 22.799 11.092 -5.964 1.00 0.00 O ATOM 1270 ND2 ASN A 80 22.374 9.761 -4.205 1.00 0.00 N ATOM 0 H ASN A 80 22.183 10.917 -1.764 1.00 0.00 H new ATOM 0 HA ASN A 80 24.193 12.289 -3.285 1.00 0.00 H new ATOM 0 HB2 ASN A 80 21.175 12.005 -3.445 1.00 0.00 H new ATOM 0 HB3 ASN A 80 22.060 13.039 -4.550 1.00 0.00 H new ATOM 0 HD21 ASN A 80 22.580 8.916 -4.738 1.00 0.00 H new ATOM 0 HD22 ASN A 80 22.096 9.692 -3.226 1.00 0.00 H new ATOM 1277 N SER A 81 21.899 14.129 -1.755 1.00 0.00 N ATOM 1278 CA SER A 81 21.642 15.453 -1.200 1.00 0.00 C ATOM 1279 C SER A 81 22.534 15.717 0.009 1.00 0.00 C ATOM 1280 O SER A 81 23.216 14.819 0.500 1.00 0.00 O ATOM 1281 CB SER A 81 20.171 15.586 -0.801 1.00 0.00 C ATOM 1282 OG SER A 81 19.783 16.947 -0.730 1.00 0.00 O ATOM 0 H SER A 81 21.112 13.484 -1.688 1.00 0.00 H new ATOM 0 HA SER A 81 21.871 16.192 -1.968 1.00 0.00 H new ATOM 0 HB2 SER A 81 19.546 15.064 -1.525 1.00 0.00 H new ATOM 0 HB3 SER A 81 20.008 15.107 0.165 1.00 0.00 H new ATOM 0 HG SER A 81 18.839 17.005 -0.475 1.00 0.00 H new